CID 10285942

Schembl4071793

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCC(CCC1=CC=CC=C1)(CC(=O)O)O

InChI

InChI=1S/C14H20O3/c1-2-9-14(17,11-13(15)16)10-8-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3,(H,15,16)

InChIKey

QUCVMTKZXVHNNT-UHFFFAOYSA-N

Compound name

3-hydroxy-3-(2-phenylethyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 236.14125 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.148526	156.6
[M+Na]+	259.130468	161.4
[M-H]-	235.133974	156.8
[M+NH4]+	254.175073	172.8
[M+K]+	275.104408	158.3
[M+H-H2O]+	219.138510	150.9
[M+HCOO]-	281.139451	174.8
[M+CH3COO]-	295.155101	187.5
[M+Na-2H]-	257.115916	160.7
[M]+	236.14070142	157.1
[M]-	236.14179858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe